ACCESSION: MSBNK-Athens_Univ-AU254403
RECORD_TITLE: Lenacil; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
DATE: 2019.05.29
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2544

CH$NAME: Lenacil
CH$NAME: 3-cyclohexyl-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2,4-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₃H₁₈N₂O₂
CH$EXACT_MASS: 234.1368278
CH$SMILES: O=C1NC2=C(CCC2)C(=O)N1C1CCCCC1
CH$IUPAC: InChI=1S/C13H18N2O2/c16-12-10-7-4-8-11(10)14-13(17)15(12)9-5-2-1-3-6-9/h9H,1-8H2,(H,14,17)
CH$LINK: CAS 2164-08-1
CH$LINK: CHEBI 6407
CH$LINK: KEGG C11200
CH$LINK: PUBCHEM CID:16559
CH$LINK: INCHIKEY ZTMKADLOSYKWCA-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 15699
CH$LINK: COMPTOX DTXSID9042093

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.315 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 212.083
MS$FOCUSED_ION: PRECURSOR_M/Z 235.1441
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-0udi-0900000000-74fbaf23b0f92e839b4d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  135.0546 C7H7N2O+ 1 135.0553 -5.36
  136.0383 C7H6NO2+ 1 136.0393 -7.3
  137.0416 C6[13]CH6NO2+ 1 137.0432 -11.8
  153.0651 C7H9N2O2+ 1 153.0659 -4.92
  154.0684 C6[13]CH9N2O2+ 1 154.0698 -8.87
  155.0696 C7H9N2O[18]O+ 1 155.0706 -6.72
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  135.0546 26612 59
  136.0383 57560 128
  137.0416 3156 7
  153.0651 447416 999
  154.0684 31404 70
  155.0696 2468 5
//